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NCID-ZINC04706516

 MMsINC code: MMs02395073
Type: Neutral
Formula: C5H12S2
SMILES:   SCC(CCS)C
InChI:   InChI=1/C5H12S2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.283 g/mol  logS: -2.17277  SlogP: 1.8722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113533  Sterimol/B1: 2.00763  Sterimol/B2: 2.62748  Sterimol/B3: 3.09593
  Sterimol/B4: 4.70295  Sterimol/L: 11.3286 
 
 Surface and Volume Properties
  Accessible surface: 327.855  Positive charged surface: 202.306  Negative charged surface: 125.55  Volume: 138.875
  Hydrophobic surface: 205.165  Hydrophilic surface: 122.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.